1-Phenylpyrrolidine

Base Information

• Chemical Name: 1-Phenylpyrrolidine
• CAS No.: 4096-21-3
• Molecular Formula: C10H13N
• Molecular Weight: 147.22
• Hs Code.: 2933990090
• European Community (EC) Number: 223-849-0
• NSC Number: 53425
• DSSTox Substance ID: DTXSID20193963
• Nikkaji Number: J134.924D
• Wikidata: Q72498613
• ChEMBL ID: CHEMBL4469084
• Mol file: 4096-21-3.mol

Synonyms:1-Phenylpyrrolidine;4096-21-3;1-phenyl-pyrrolidine;phenylpyrrolidine;Pyrrolidine, 1-phenyl-;N-Phenylpyrrolidine;EINECS 223-849-0;1-PHENYL-PYRROLIDIN-3-OL;1-Phenylpyrolidine;NSC53425;N-(phenyl)pyrrolidine;SCHEMBL12485;CHEMBL4469084;SCHEMBL10519044;DTXSID20193963;MFCD00015897;NSC 53425;NSC-53425;AKOS006230184;FS-4701;CS-0156106;FT-0608266;A18753;A19516;D70827;W-106327

Chemical Property of 1-Phenylpyrrolidine

Chemical Property:

• Vapor Pressure: 0.0439mmHg at 25°C
• Melting Point: 11°C
• Refractive Index: 1.5820
• Boiling Point: 237.801 °C at 760 mmHg
• PKA: 5.68±0.40(Predicted)
• Flash Point: 89.038 °C
• PSA: 3.24000
• Density: 1.023 g/cm³
• LogP: 2.35180
• Storage Temp.: Inert atmosphere,Room Temperature
• Water Solubility.: Not miscible in water.
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 147.104799419
• Heavy Atom Count: 11
• Complexity: 110

Purity/Quality:

99% ^*data from raw suppliers

1-Phenylpyrrolidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R21/22:Harmful in contact with skin and if swallowed.
• Hazard Codes: R21/22:Harmful in contact with skin and if swallowed.
• Statements: 21/22
• Safety Statements: 28-36/37

MSDS Files:

Useful:

• Canonical SMILES: C1CCN(C1)C2=CC=CC=C2
• Uses: 1-Phenylpyrrolidine are used as flooding intestinal coccidiosis, flooding Xiao NET intermediate.It can be used in agrochemical, pharmaceutical and dyestuff field.

Technology Process of 1-Phenylpyrrolidine

There total 129 articles about 1-Phenylpyrrolidine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

pyrrolidine (123-75-1) + iodobenzene (591-50-4) → N-phenylpyrrolidine (4096-21-3)

Guidance literature:

With potassium hydroxide; In dimethyl sulfoxide; at 120 ℃; for 72h; Inert atmosphere;

DOI:10.1021/jo1022052

Reference yield: 99.0%

1-phenylpyrrolidin-2-one (4641-57-0) → N-phenylpyrrolidine (4096-21-3)

Guidance literature:

With 9-borabicyclo[3.3.1]nonane dimer; In tetrahydrofuran; at 65 ℃; for 1h;

DOI:10.1016/S0040-4039(99)00556-0

Reference yield: 99.0%

tetrahydrofuran (109-99-9,24979-97-3,77392-70-2) + aniline (62-53-3) → N-phenylpyrrolidine (4096-21-3)

Guidance literature:

With sodium hypophosphite; iodine; at 160 ℃; for 11h; Schlenk technique; Sealed tube;

DOI:10.1039/d1nj04752c

upstream raw materials:

tetrahydrofuran

aniline

pyrrolidine

bromobenzene

Downstream raw materials:

ethyl 2-(4-pyrrolidinophenylmethyl)acetoacetate

2-chloro-4'-pyrrolidinobenzophenone

2-iodo-4'-pyrrolidinobenzophenone

2-methyl-4'-pyrrolidinobenzophenone

Refernces

• 1、 Olsen,Furst. "-". . p. 3026. Retrieved 1953.
• 2、 Bergamaschi, Enrico,Weike, Christopher,Mayerhofer, Victor J.,Funes-Ardoiz, Ignacio,Teskey, Christopher J.. "Dual Photoredox/Cobaloxime Catalysis for Cross-Dehydrogenative α-Heteroarylation of Amines". supporting information. p. 5378 - 5382. Retrieved 2021/07/26.
• 3、 Amberchan, Gabriella,Snelling, Rachel A.,Moya, Enrique,Landi, Madison,Lutz, Kyle,Gatihi, Roxanne,Singaram, Bakthan. "Reaction of Diisobutylaluminum Borohydride, a Binary Hydride, with Selected Organic Compounds Containing Representative Functional Groups". supporting information. p. 6207 - 6227. Retrieved 2021/05/06.